1-(dicyclohexylphosphanyl)-2-(2-methoxyphenyl)-1H-indole

• ChemBase ID: 142916
• Molecular Formular: C27H34NOP
• Molecular Mass: 419.538721
• Monoisotopic Mass: 419.23780134
• SMILES: COc1ccccc1c1cc2ccccc2n1P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: COc1ccccc1c1cc2c(n1P(C1CCCCC1)C1CCCCC1)cccc2
• InChI: InChI=1S/C27H34NOP/c1-29-27-19-11-9-17-24(27)26-20-21-12-8-10-18-25(21)28(26)30(22-13-4-2-5-14-22)23-15-6-3-7-16-23/h8-12,17-20,22-23H,2-7,13-16H2,1H3
• InChIKey: CVYNBXIELBXSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dicyclohexylphosphanyl)-2-(2-methoxyphenyl)-1H-indole
• IUPAC Traditional name: 1-(dicyclohexylphosphanyl)-2-(2-methoxyphenyl)indole
• Synonyms: 1-(Dicyclohexylphosphino)-2-(2′-methoxyphenyl)-1H-indole; N-(Dicyclohexylphosphino)-2-(2′-methoxyphenyl)indole; 1-(二环己基膦)-2-(2′-甲氧苯基)-1H-吲哚; N-(二环己基膦)-2-(2′-甲氧苯基)吲哚

Database IDs

• CAS Number: 947402-60-0
• MDL Number: MFCD15144752
• PubChem SID: 162237142
• PubChem CID: 16747908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5211
• LogD (pH = 7.4): 6.5211
• Log P: 6.5211
• Molar Refractivity: 127.9095 cm^3
• Polarizability: 52.51382 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 136-141 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C27H34NOP

DETAILS

Sigma Aldrich - 703060

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for Suzuki-Miyaura coupling1